data_BRN
# 
_chem_comp.id                                    BRN 
_chem_comp.name                                  BERENIL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C14 H15 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        281.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1D63 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
BRN C1     C1     C 0 1 Y N N 7.929  24.390 71.662 -1.046 -0.000 2.373  C1     BRN 1  
BRN C2     C2     C 0 1 Y N N 7.449  25.373 70.790 -1.734 -0.001 3.582  C2     BRN 2  
BRN C3     C3     C 0 1 Y N N 8.190  25.714 69.683 -1.039 -0.001 4.771  C3     BRN 3  
BRN C4     C4     C 0 1 Y N N 9.390  25.101 69.404 0.356  -0.000 4.762  C4     BRN 4  
BRN C5     C5     C 0 1 Y N N 9.846  24.122 70.282 1.044  0.004  3.547  C5     BRN 5  
BRN C6     C6     C 0 1 Y N N 9.129  23.765 71.414 0.345  -0.000 2.361  C6     BRN 6  
BRN C7     C7     C 0 1 N N N 10.125 25.458 68.291 1.105  -0.000 6.037  C7     BRN 7  
BRN NA     NA     N 0 1 N N N 11.118 24.626 67.822 0.462  0.000  7.171  NA     BRN 8  
BRN NB     NB     N 0 1 N N N 9.959  26.725 67.757 2.484  -0.000 6.027  NB     BRN 9  
BRN N1     N1     N 0 1 N N N 7.138  24.078 72.774 -1.752 -0.000 1.171  N1     BRN 10 
BRN N      N      N 0 1 N N N 7.631  23.326 73.770 -1.060 -0.000 -0.046 N      BRN 11 
BRN "N1'"  "N1'"  N 0 1 N N N 6.722  22.693 74.401 -1.713 0.000  -1.159 "N1'"  BRN 12 
BRN "C1'"  "C1'"  C 0 1 Y N N 7.298  21.929 75.468 -1.037 0.000  -2.350 "C1'"  BRN 13 
BRN "C2'"  "C2'"  C 0 1 Y N N 8.644  21.605 75.592 -1.745 0.000  -3.555 "C2'"  BRN 14 
BRN "C3'"  "C3'"  C 0 1 Y N N 9.063  20.894 76.685 -1.065 0.000  -4.751 "C3'"  BRN 15 
BRN "C4'"  "C4'"  C 0 1 Y N N 8.161  20.467 77.648 0.330  -0.000 -4.761 "C4'"  BRN 16 
BRN "C5'"  "C5'"  C 0 1 Y N N 6.830  20.792 77.524 1.038  -0.001 -3.557 "C5'"  BRN 17 
BRN "C6'"  "C6'"  C 0 1 Y N N 6.389  21.531 76.431 0.359  0.005  -2.360 "C6'"  BRN 18 
BRN "C7'"  "C7'"  C 0 1 N N N 8.570  19.732 78.735 1.060  -0.000 -6.048 "C7'"  BRN 19 
BRN "NA'"  "NA'"  N 0 1 N N N 9.923  19.578 78.988 0.401  -0.000 -7.171 "NA'"  BRN 20 
BRN "NB'"  "NB'"  N 0 1 N N N 7.658  18.920 79.398 2.439  -0.001 -6.058 "NB'"  BRN 21 
BRN H2     H2     H 0 1 N N N 6.486  25.879 70.975 -2.814 -0.001 3.588  H2     BRN 22 
BRN H3     H3     H 0 1 N N N 7.813  26.496 69.003 -1.573 -0.001 5.710  H3     BRN 23 
BRN H5     H5     H 0 1 N N N 10.803 23.614 70.074 2.124  0.004  3.538  H5     BRN 24 
BRN H6     H6     H 0 1 N N N 9.507  22.995 72.107 0.876  -0.001 1.421  H6     BRN 25 
BRN HA     HA     H 0 1 N N N 10.952 23.681 68.169 -0.507 -0.000 7.178  HA     BRN 26 
BRN HB1    1HB    H 0 1 N N N 10.502 26.988 66.934 2.975  0.000  6.864  HB1    BRN 27 
BRN HB2    2HB    H 0 1 N N N 10.118 27.414 68.491 2.962  -0.004 5.184  HB2    BRN 28 
BRN HN1    HN1    H 0 1 N N N 6.276  23.644 72.442 -2.722 -0.000 1.178  HN1    BRN 29 
BRN "H2'"  "H2'"  H 0 1 N N N 9.376  21.910 74.826 -2.825 0.000  -3.547 "H2'"  BRN 30 
BRN "H3'"  "H3'"  H 0 1 N N N 10.136 20.663 76.790 -1.612 0.001  -5.683 "H3'"  BRN 31 
BRN "H5'"  "H5'"  H 0 1 N N N 6.118  20.460 78.298 2.118  -0.002 -3.565 "H5'"  BRN 32 
BRN "H6'"  "H6'"  H 0 1 N N N 5.324  21.800 76.328 0.906  0.005  -1.429 "H6'"  BRN 33 
BRN "HA'"  "HA'"  H 0 1 N N N 10.323 18.658 78.801 0.879  -0.000 -8.015 "HA'"  BRN 34 
BRN "HB'1" "1HB'" H 0 0 N N N 7.961  18.374 80.204 2.918  -0.001 -6.901 "HB'1" BRN 35 
BRN "HB'2" "2HB'" H 0 0 N N N 7.233  18.287 78.719 2.930  -0.001 -5.221 "HB'2" BRN 36 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
BRN C1    C2     DOUB Y N 1  
BRN C1    C6     SING Y N 2  
BRN C1    N1     SING N N 3  
BRN C2    C3     SING Y N 4  
BRN C2    H2     SING N N 5  
BRN C3    C4     DOUB Y N 6  
BRN C3    H3     SING N N 7  
BRN C4    C5     SING Y N 8  
BRN C4    C7     SING N N 9  
BRN C5    C6     DOUB Y N 10 
BRN C5    H5     SING N N 11 
BRN C6    H6     SING N N 12 
BRN C7    NA     DOUB N N 13 
BRN C7    NB     SING N N 14 
BRN NA    HA     SING N N 15 
BRN NB    HB1    SING N N 16 
BRN NB    HB2    SING N N 17 
BRN N1    N      SING N N 18 
BRN N1    HN1    SING N N 19 
BRN N     "N1'"  DOUB N E 20 
BRN "N1'" "C1'"  SING N N 21 
BRN "C1'" "C2'"  DOUB Y N 22 
BRN "C1'" "C6'"  SING Y N 23 
BRN "C2'" "C3'"  SING Y N 24 
BRN "C2'" "H2'"  SING N N 25 
BRN "C3'" "C4'"  DOUB Y N 26 
BRN "C3'" "H3'"  SING N N 27 
BRN "C4'" "C5'"  SING Y N 28 
BRN "C4'" "C7'"  SING N N 29 
BRN "C5'" "C6'"  DOUB Y N 30 
BRN "C5'" "H5'"  SING N N 31 
BRN "C6'" "H6'"  SING N N 32 
BRN "C7'" "NA'"  DOUB N N 33 
BRN "C7'" "NB'"  SING N N 34 
BRN "NA'" "HA'"  SING N N 35 
BRN "NB'" "HB'1" SING N N 36 
BRN "NB'" "HB'2" SING N N 37 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
BRN SMILES           ACDLabs              10.04 N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2                                                                                                            
BRN InChI            InChI                1.02b InChI=1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/f/h15,17,19H,16,18H2/b15-13+,17-14?,21-20+ 
BRN InChIKey         InChI                1.02b XNYZHCFCZNMTFY-GDKXZILXDK                                                                                                                                   
BRN SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1                                                                                                                        
BRN SMILES           CACTVS               3.341 NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1                                                                                                                        
BRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N                                                                                                                      
BRN SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N                                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BRN "SYSTEMATIC NAME" ACDLabs              10.04 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide 
BRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(2E)-2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide 
# 
